prosulfocarb_CONF156_water

Title:	prosulfocarb_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365940
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF156_water
S	-0.185506	-1.604944	0.083388
O	-0.413631	0.477733	1.680501
N	-1.958663	0.391367	0.035662
C	-2.568582	1.636015	0.502490
C	-2.574208	-0.257014	-1.112469
C	-1.774008	2.889207	0.154451
C	-3.858602	-1.008197	-0.780992
C	-0.894013	-0.074668	0.702544
C	-1.514833	3.058538	-1.333882
C	-3.685070	-2.164418	0.189717
C	1.377716	-1.645255	1.014605
C	2.435130	-0.765112	0.421076
C	2.798511	0.434655	1.025710
C	3.074690	-1.143023	-0.759625
C	3.776241	1.243649	0.459538
C	4.051828	-0.338682	-1.324413
C	4.403407	0.861812	-0.717406
H	-2.736324	1.581819	1.579418
H	-3.555739	1.696772	0.043020
H	-1.856741	-0.927171	-1.587870
H	-2.788391	0.514796	-1.853721
H	-2.345771	3.742069	0.529102
H	-0.827500	2.896867	0.697394
H	-4.600668	-0.306464	-0.390611
H	-4.262743	-1.378013	-1.726310
H	-2.445121	3.066589	-1.905051
H	-0.999332	3.998827	-1.532201
H	-0.887490	2.257942	-1.729016
H	-4.640379	-2.658967	0.368844
H	-2.994113	-2.914262	-0.197324
H	-3.307592	-1.834062	1.158307
H	1.182651	-1.412189	2.059575
H	1.676484	-2.693641	0.968146
H	2.322331	0.737111	1.949304
H	2.805912	-2.077975	-1.237928
H	4.047205	2.174174	0.941684
H	4.542208	-0.649697	-2.237928
H	5.165493	1.491528	-1.157646

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C8	1.796408
S1	C11	1.820015
O2	C8	1.221603
N3	C8	1.339925
N3	C4	1.462559
N3	C5	1.455163
C4	H19	1.090543
C4	H18	1.091260
C4	C6	1.524129
C5	H20	1.090814
C5	C7	1.524408
C5	H21	1.091338
C6	H22	1.093000
C6	C9	1.520191
C6	H23	1.091203
C7	H24	1.093384
C7	H25	1.092575
C7	C10	1.519617
C9	H27	1.090511
C9	H26	1.091666
C9	H28	1.091166
C10	H31	1.090776
C10	H29	1.090541
C10	H30	1.090637
C11	H33	1.091116
C11	H32	1.088270
C11	C12	1.498350
C12	C13	1.391786
C12	C14	1.394958
C13	H34	1.082244
C13	C15	1.389596
C14	C16	1.385911
C14	H35	1.084044
C15	C17	1.387204
C15	H36	1.082480
C16	H37	1.082457
C16	C17	1.390414
C17	H38	1.082187

Solvation input


CPCM Dielectric	-0.02449135Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.41000463	Eh
Nuclear Repulsion	1364.99415571	Eh
Electronic Energy	-2439.40416035	Eh
One Electron Energy	-4178.97836283	Eh
Two Electron Energy	1739.57420248	Eh
Potential Energy	-2144.96505409	Eh
Kinetic Energy	1070.55504945	Eh
Virial Ratio	2.00360089
Dispersion correction	-0.017545170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.80978	14.76300	-1.04678
y	6.76942	-6.84937	-0.07996
z	-5.38572	4.15208	-1.23364
μ [Debye]			4.11742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41000463	Eh
Final Single Point Energy	-1074.42754981
CPCM Dielectric	-0.02449135	Eh
Nuclear Repulsion	1364.99415571	Eh
Dispersion correction	-0.017545170	Eh

Report data

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